ANALYSIS OF THE CRYSTAL STRUCTURE AND ENERGY FRAMEWORKS OF 5-ACETIL-1,3-DIMETHYL BARBITURIC ACID

Abstract

C₈H₉N₂O₄ was prepared via acetylation of 1,3-dimethyl barbituric acid. The atomic and crystalline structures were determined using single crystal analysis (X-ray). It is a member of the monoclinic system P 2₁/c group of space with a = 8.6056 (3) Å, b = 9.1602 (3) Å, c = 11.9601 (4) Å, β = 109.410 (3)°, Z = 4 and V = 889.22 (5) ų.

π–π interactions between circles of nearby molecules with intercentroid distances of 3.4300 (11) aid in the stability of the structure by keeping the crystals in place. The Hirshfeld surface (HS) analysis of the crystal structure reveals that the H... O/O... H (45.9%) and H... H (32.9%) interactions contribute the most to crystal packing. The most essential interactions in crystal packing are hydrogen bonding and van der Waals interactions. According to the dispersion, electrostatic and overall energy frameworks, the contribution of dispersion energy dominates the stability.

Keywords

• Barbituric acid
• pyrimidine
• crystal structure
• energy framework
• interaction energy

Supporting Institution

Mugla Sıtkı Koçman University-Research Projects Coordination Office

Project Number

21/125/05/1

Thanks

This study work was supported by Muğla Sıtkı Koçman University Research Projects Coordination Office (grant number: 21/125/05/1). Thank You.

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